31416-98-5 (腺苷5’-(三氢二磷酸),3’-(磷酸二氢),P’-(3S)-3-羟基-4-[[3-[(2-巯基乙基)氨基]-3-氧代丙基]氨基]-2,2-二甲基-4-氧代丁基]酯(9CI),Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI))

CAS号:
31416-98-5
中文名称:
腺苷5’-(三氢二磷酸),3’-(磷酸二氢),P’-(3S)-3-羟基-4-[[3-[(2-巯基乙基)氨基]-3-氧代丙基]氨基]-2,2-二甲基-4-氧代丁基]酯(9CI)
英文名称:
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI)
分子式:
C21H36N7O16P3S
分子量:
767.534126281738

腺苷5’-(三氢二磷酸),3’-(磷酸二氢),P’-(3S)-3-羟基-4-[[3-[(2-巯基乙基)氨基]-3-氧代丙基]氨基]-2,2-二甲基-4-氧代丁基]酯(9CI)(31416-98-5)名称与标识符

名称

英文别名:
Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]ester (9CI);[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate;AC1L18YY;Coenzyme-?A hydrate;NSC20274;NSC-20274;S00343a;Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with L-2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide (8CI);L-Coenzyme A;NSC 20274;SY225369;FT-0629029;NS00013541;4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acid;SCHEMBL26753;[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name);MFCD00065465;85-61-0;31416-98-5;FT-0624024;DTXSID00859136;85-61-0(anhydrous);

标识符

InChIKey:
RGJOEKWQDUBAIZ-UHFFFAOYSA-N
Inchi:
1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)
SMILES:
SCCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

腺苷5’-(三氢二磷酸),3’-(磷酸二氢),P’-(3S)-3-羟基-4-[[3-[(2-巯基乙基)氨基]-3-氧代丙基]氨基]-2,2-二甲基-4-氧代丁基]酯(9CI)(31416-98-5)物化性质

实验特性

  • LogP : -0.30230
  • PSA : 414.79000
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.96

计算特性

  • 精确分子量 : 767.115208
  • 氢键供体数量 : 10
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 18
  • 同位素质量 : 767.115208
  • 重原子数量 : 48
  • 复杂度 : 1270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : _5.8
  • 拓扑分子极性表面积 : 348